REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hhv_1_A DATA FIRST_RESID 32 DATA SEQUENCE PVKHLNSKNF DEFITKNKIV VVDFWAEWCA PCLILAPVIE ELANDYPQVA DATA SEQUENCE FGKLNTEESQ DIAMRYGIMS LPTIMFFKNG ELVDQILGAV PREEIEVRLK DATA SEQUENCE SLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.333 177.300 0.054 0.000 1.155 32 P CA 0.000 63.107 63.100 0.012 0.000 0.800 32 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 33 V N 2.276 122.208 119.914 0.030 0.000 2.383 33 V HA 0.324 4.471 4.120 0.045 0.000 0.275 33 V C 0.498 176.642 176.094 0.083 0.000 1.036 33 V CA -0.675 61.672 62.300 0.080 0.000 0.889 33 V CB 1.913 33.758 31.823 0.037 0.000 0.985 33 V HN 0.151 nan 8.190 nan 0.000 0.459 34 K N 3.829 124.241 120.400 0.021 0.000 2.270 34 K HA 0.254 4.601 4.320 0.045 0.000 0.276 34 K C -0.157 176.458 176.600 0.026 0.000 1.023 34 K CA -0.312 55.918 56.287 -0.095 0.000 0.955 34 K CB 0.373 32.626 32.500 -0.412 0.000 0.975 34 K HN 0.787 nan 8.250 nan 0.000 0.471 35 H N 4.782 123.752 119.070 -0.167 0.000 2.761 35 H HA 0.166 4.748 4.556 0.043 0.000 0.284 35 H C -0.380 174.862 175.328 -0.143 0.000 1.105 35 H CA -0.799 55.185 56.048 -0.106 0.000 1.352 35 H CB 0.566 30.307 29.762 -0.034 0.000 1.423 35 H HN 0.274 nan 8.280 nan 0.000 0.464 36 L N 3.553 124.734 121.223 -0.070 0.000 2.399 36 L HA 0.223 4.590 4.340 0.045 0.000 0.266 36 L C 0.469 177.345 176.870 0.009 0.000 1.114 36 L CA -0.645 54.141 54.840 -0.090 0.000 0.804 36 L CB 0.755 42.755 42.059 -0.098 0.000 1.146 36 L HN 0.728 nan 8.230 nan 0.000 0.451 37 N N -1.390 117.337 118.700 0.045 0.000 2.902 37 N HA 0.237 5.004 4.740 0.045 0.000 0.268 37 N C -0.019 175.543 175.510 0.088 0.000 1.450 37 N CA -0.791 52.288 53.050 0.049 0.000 0.819 37 N CB 0.967 39.475 38.487 0.034 0.000 1.540 37 N HN 0.325 nan 8.380 nan 0.000 0.545 38 S N -0.507 115.226 115.700 0.056 0.000 2.402 38 S HA -0.177 4.320 4.470 0.045 0.000 0.233 38 S C 1.344 176.001 174.600 0.094 0.000 1.030 38 S CA 1.222 59.459 58.200 0.063 0.000 1.003 38 S CB -0.314 62.905 63.200 0.031 0.000 0.813 38 S HN 0.676 nan 8.310 nan 0.000 0.477 39 K N 2.126 122.572 120.400 0.076 0.000 2.167 39 K HA -0.052 4.295 4.320 0.045 0.000 0.203 39 K C 1.079 177.732 176.600 0.087 0.000 1.052 39 K CA 1.478 57.808 56.287 0.071 0.000 0.956 39 K CB -0.202 32.326 32.500 0.046 0.000 0.735 39 K HN 0.514 nan 8.250 nan 0.000 0.451 40 N N -0.610 118.148 118.700 0.096 0.000 2.184 40 N HA -0.056 4.711 4.740 0.045 0.000 0.206 40 N C 1.409 176.981 175.510 0.103 0.000 1.151 40 N CA -0.219 52.878 53.050 0.079 0.000 0.878 40 N CB -0.652 37.854 38.487 0.032 0.000 1.014 40 N HN 0.026 nan 8.380 nan 0.000 0.512 41 F N 1.804 121.762 119.950 0.013 0.000 2.046 41 F HA -0.160 4.398 4.527 0.051 0.000 0.297 41 F C 1.491 177.320 175.800 0.048 0.000 1.123 41 F CA 1.844 59.854 58.000 0.017 0.000 1.199 41 F CB -0.209 38.807 39.000 0.027 0.000 0.972 41 F HN -0.086 nan 8.300 nan 0.000 0.474 42 D N 0.126 120.650 120.400 0.207 0.000 2.123 42 D HA -0.221 4.446 4.640 0.045 0.000 0.196 42 D C 2.190 178.473 176.300 -0.029 0.000 0.992 42 D CA 1.568 55.623 54.000 0.092 0.000 0.833 42 D CB -0.534 40.360 40.800 0.157 0.000 0.954 42 D HN 0.517 nan 8.370 nan 0.000 0.455 43 E N -0.790 119.419 120.200 0.015 0.000 2.118 43 E HA -0.213 4.164 4.350 0.045 0.000 0.195 43 E C 1.944 178.530 176.600 -0.025 0.000 0.992 43 E CA 0.684 57.087 56.400 0.005 0.000 0.804 43 E CB -0.182 29.540 29.700 0.037 0.000 0.741 43 E HN 0.216 nan 8.360 nan 0.000 0.458 44 F N 1.485 121.296 119.950 -0.231 0.000 2.146 44 F HA -0.104 4.447 4.527 0.041 0.000 0.298 44 F C 2.051 177.650 175.800 -0.335 0.000 1.096 44 F CA 1.662 59.496 58.000 -0.276 0.000 1.275 44 F CB -0.175 38.618 39.000 -0.345 0.000 1.008 44 F HN 0.122 nan 8.300 nan 0.000 0.480 45 I N -3.213 117.084 120.570 -0.455 0.000 3.251 45 I HA 0.005 4.202 4.170 0.045 0.000 0.277 45 I C 1.545 177.483 176.117 -0.299 0.000 1.268 45 I CA 1.086 62.062 61.300 -0.540 0.000 1.449 45 I CB -0.727 36.769 38.000 -0.841 0.000 1.083 45 I HN -0.036 nan 8.210 nan 0.000 0.464 46 T N 2.041 116.472 114.554 -0.206 0.000 2.866 46 T HA -0.047 4.330 4.350 0.045 0.000 0.250 46 T C 1.835 176.466 174.700 -0.115 0.000 1.033 46 T CA 1.477 63.511 62.100 -0.111 0.000 1.145 46 T CB -0.130 68.706 68.868 -0.054 0.000 0.866 46 T HN 0.497 nan 8.240 nan 0.000 0.434 47 K N 1.274 121.598 120.400 -0.127 0.000 2.211 47 K HA -0.012 4.335 4.320 0.045 0.000 0.203 47 K C 0.247 176.753 176.600 -0.156 0.000 1.050 47 K CA 0.917 57.137 56.287 -0.112 0.000 0.945 47 K CB -0.064 32.389 32.500 -0.078 0.000 0.732 47 K HN 0.179 nan 8.250 nan 0.000 0.451 48 N N 1.869 120.412 118.700 -0.261 0.000 2.419 48 N HA 0.036 4.803 4.740 0.045 0.000 0.277 48 N C 0.029 175.408 175.510 -0.218 0.000 1.006 48 N CA -0.167 52.709 53.050 -0.290 0.000 0.923 48 N CB 2.014 40.181 38.487 -0.534 0.000 1.140 48 N HN 0.126 nan 8.380 nan 0.000 0.488 49 K N 2.253 122.571 120.400 -0.137 0.000 2.025 49 K HA 0.065 4.412 4.320 0.045 0.000 0.207 49 K C 0.273 176.831 176.600 -0.070 0.000 1.049 49 K CA 1.218 57.456 56.287 -0.081 0.000 0.933 49 K CB 0.237 32.708 32.500 -0.049 0.000 0.714 49 K HN 0.439 nan 8.250 nan 0.000 0.438 50 I N 2.062 122.578 120.570 -0.090 0.000 2.389 50 I HA 0.294 4.491 4.170 0.045 0.000 0.288 50 I C -0.917 175.105 176.117 -0.158 0.000 0.999 50 I CA -0.849 60.407 61.300 -0.073 0.000 1.129 50 I CB 1.461 39.434 38.000 -0.046 0.000 1.288 50 I HN -0.161 nan 8.210 nan 0.000 0.444 51 V N 6.758 126.594 119.914 -0.130 0.000 2.841 51 V HA 0.535 4.682 4.120 0.045 0.000 0.310 51 V C -0.321 175.665 176.094 -0.179 0.000 1.090 51 V CA -0.733 61.438 62.300 -0.215 0.000 0.930 51 V CB 3.190 34.865 31.823 -0.248 0.000 1.014 51 V HN 0.418 nan 8.190 nan 0.000 0.425 52 V N 4.529 124.221 119.914 -0.371 0.000 2.495 52 V HA 0.584 4.731 4.120 0.045 0.000 0.298 52 V C -0.542 175.470 176.094 -0.136 0.000 1.031 52 V CA -0.541 61.495 62.300 -0.439 0.000 0.871 52 V CB 2.114 33.425 31.823 -0.854 0.000 0.988 52 V HN 0.605 nan 8.190 nan 0.000 0.432 53 V N 3.424 123.319 119.914 -0.031 0.000 2.448 53 V HA 0.415 4.562 4.120 0.045 0.000 0.295 53 V C -0.604 175.477 176.094 -0.023 0.000 1.025 53 V CA -0.626 61.674 62.300 0.000 0.000 0.859 53 V CB 1.986 33.848 31.823 0.064 0.000 0.988 53 V HN 0.926 nan 8.190 nan 0.000 0.431 54 D N 4.069 124.439 120.400 -0.050 0.000 2.396 54 D HA 0.332 4.999 4.640 0.045 0.000 0.225 54 D C -0.832 175.501 176.300 0.055 0.000 1.121 54 D CA -0.229 53.788 54.000 0.029 0.000 0.853 54 D CB 0.526 41.323 40.800 -0.006 0.000 1.043 54 D HN 0.243 nan 8.370 nan 0.000 0.500 55 F N 5.213 125.246 119.950 0.139 0.000 2.404 55 F HA 0.388 4.944 4.527 0.048 0.000 0.358 55 F C 0.244 176.134 175.800 0.150 0.000 1.120 55 F CA -0.509 57.566 58.000 0.126 0.000 1.144 55 F CB 0.555 39.584 39.000 0.049 0.000 1.133 55 F HN 0.308 nan 8.300 nan 0.000 0.495 56 W N 2.564 123.871 121.300 0.013 0.000 3.038 56 W HA 0.904 5.593 4.660 0.048 0.000 0.347 56 W C -1.952 174.445 176.519 -0.204 0.000 1.219 56 W CA -1.941 55.333 57.345 -0.120 0.000 1.142 56 W CB 1.294 30.668 29.460 -0.144 0.000 1.484 56 W HN 0.633 nan 8.180 nan 0.000 0.586 57 A N 0.492 123.034 122.820 -0.462 0.000 2.572 57 A HA 0.454 4.801 4.320 0.045 0.000 0.295 57 A C 0.254 177.474 177.584 -0.607 0.000 1.072 57 A CA -0.485 51.022 52.037 -0.883 0.000 0.691 57 A CB 1.815 20.113 19.000 -1.170 0.000 1.291 57 A HN 0.706 nan 8.150 nan 0.000 0.404 58 E N 0.878 120.778 120.200 -0.499 0.000 2.204 58 E HA -0.144 4.233 4.350 0.045 0.000 0.195 58 E C 1.001 177.615 176.600 0.023 0.000 0.990 58 E CA 2.001 58.382 56.400 -0.033 0.000 0.821 58 E CB -0.011 29.704 29.700 0.024 0.000 0.750 58 E HN 0.848 nan 8.360 nan 0.000 0.477 59 W N -0.473 120.858 121.300 0.051 0.000 3.290 59 W HA 0.273 4.962 4.660 0.048 0.000 0.287 59 W C 0.229 176.784 176.519 0.061 0.000 1.288 59 W CA -0.626 56.747 57.345 0.046 0.000 1.725 59 W CB -0.735 28.733 29.460 0.014 0.000 1.103 59 W HN -0.028 nan 8.180 nan 0.000 0.670 60 C N 3.093 122.221 119.300 -0.286 0.000 2.200 60 C HA 0.666 5.153 4.460 0.045 0.000 0.328 60 C C 1.991 176.965 174.990 -0.026 0.000 1.148 60 C CA 0.342 59.214 59.018 -0.243 0.000 1.624 60 C CB -0.185 27.148 27.740 -0.678 0.000 2.167 60 C HN 0.407 nan 8.230 nan 0.000 0.484 61 A N 7.414 130.277 122.820 0.072 0.000 1.883 61 A HA -0.012 4.336 4.320 0.045 0.000 0.217 61 A C -0.227 177.375 177.584 0.030 0.000 1.186 61 A CA 1.856 53.927 52.037 0.057 0.000 0.624 61 A CB -1.594 17.451 19.000 0.074 0.000 0.822 61 A HN 0.706 nan 8.150 nan 0.000 0.444 62 P HA -0.103 nan 4.420 nan 0.000 0.218 62 P C 1.460 178.764 177.300 0.008 0.000 1.148 62 P CA 1.236 64.350 63.100 0.023 0.000 0.822 62 P CB -0.354 31.367 31.700 0.035 0.000 0.784 63 C N -1.035 118.265 119.300 0.000 0.000 2.413 63 C HA -0.121 4.366 4.460 0.045 0.000 0.276 63 C C 2.738 177.707 174.990 -0.034 0.000 1.236 63 C CA 0.748 59.772 59.018 0.010 0.000 1.735 63 C CB -1.896 25.876 27.740 0.053 0.000 2.031 63 C HN 0.188 nan 8.230 nan 0.000 0.474 64 L N 0.208 121.417 121.223 -0.023 0.000 2.093 64 L HA -0.119 4.248 4.340 0.045 0.000 0.208 64 L C 2.471 179.299 176.870 -0.070 0.000 1.085 64 L CA 1.402 56.205 54.840 -0.062 0.000 0.755 64 L CB -0.562 41.492 42.059 -0.009 0.000 0.904 64 L HN 0.360 nan 8.230 nan 0.000 0.435 65 I N -0.371 120.177 120.570 -0.035 0.000 2.286 65 I HA -0.300 3.897 4.170 0.045 0.000 0.248 65 I C 2.411 178.503 176.117 -0.041 0.000 1.115 65 I CA 1.166 62.449 61.300 -0.029 0.000 1.392 65 I CB -0.013 37.984 38.000 -0.006 0.000 1.065 65 I HN 0.239 nan 8.210 nan 0.000 0.418 66 L N 0.601 121.797 121.223 -0.046 0.000 2.240 66 L HA 0.030 4.397 4.340 0.045 0.000 0.211 66 L C 2.522 179.340 176.870 -0.087 0.000 1.106 66 L CA 1.502 56.315 54.840 -0.046 0.000 0.793 66 L CB -0.557 41.489 42.059 -0.021 0.000 0.927 66 L HN 0.140 nan 8.230 nan 0.000 0.446 67 A N 0.737 123.470 122.820 -0.145 0.000 1.884 67 A HA -0.187 4.160 4.320 0.045 0.000 0.219 67 A C 0.012 177.499 177.584 -0.162 0.000 1.197 67 A CA 2.305 54.212 52.037 -0.215 0.000 0.637 67 A CB -2.173 16.624 19.000 -0.339 0.000 0.827 67 A HN 0.428 nan 8.150 nan 0.000 0.450 68 P HA -0.129 nan 4.420 nan 0.000 0.216 68 P C 1.800 179.047 177.300 -0.088 0.000 1.150 68 P CA 1.600 64.641 63.100 -0.098 0.000 0.837 68 P CB -0.306 31.350 31.700 -0.072 0.000 0.786 69 V N -1.197 118.674 119.914 -0.071 0.000 2.453 69 V HA -0.167 3.980 4.120 0.045 0.000 0.247 69 V C 1.985 178.033 176.094 -0.078 0.000 1.048 69 V CA 1.608 63.876 62.300 -0.053 0.000 1.049 69 V CB -1.197 30.614 31.823 -0.020 0.000 0.672 69 V HN -0.095 nan 8.190 nan 0.000 0.457 70 I N 0.532 121.045 120.570 -0.094 0.000 2.163 70 I HA -0.136 4.061 4.170 0.045 0.000 0.243 70 I C 2.774 178.734 176.117 -0.262 0.000 1.085 70 I CA 1.739 62.958 61.300 -0.135 0.000 1.347 70 I CB -1.501 36.445 38.000 -0.089 0.000 1.044 70 I HN 0.414 nan 8.210 nan 0.000 0.408 71 E N 0.465 120.546 120.200 -0.198 0.000 2.085 71 E HA -0.229 4.148 4.350 0.045 0.000 0.194 71 E C 2.111 178.591 176.600 -0.200 0.000 0.994 71 E CA 1.487 57.770 56.400 -0.195 0.000 0.801 71 E CB -0.302 29.317 29.700 -0.135 0.000 0.743 71 E HN 0.447 nan 8.360 nan 0.000 0.453 72 E N 0.534 120.643 120.200 -0.151 0.000 2.107 72 E HA -0.048 4.329 4.350 0.045 0.000 0.191 72 E C 2.364 178.894 176.600 -0.117 0.000 0.982 72 E CA 0.355 56.689 56.400 -0.110 0.000 0.809 72 E CB -0.353 29.308 29.700 -0.066 0.000 0.756 72 E HN 0.294 nan 8.360 nan 0.000 0.459 73 L N -0.072 121.058 121.223 -0.154 0.000 2.046 73 L HA -0.122 4.245 4.340 0.045 0.000 0.208 73 L C 2.884 179.541 176.870 -0.354 0.000 1.077 73 L CA 1.481 56.249 54.840 -0.120 0.000 0.747 73 L CB -0.604 41.394 42.059 -0.101 0.000 0.896 73 L HN 0.402 nan 8.230 nan 0.000 0.432 74 A N 0.018 122.317 122.820 -0.869 0.000 1.908 74 A HA -0.300 4.047 4.320 0.045 0.000 0.218 74 A C 1.981 179.438 177.584 -0.211 0.000 1.181 74 A CA 2.393 53.931 52.037 -0.832 0.000 0.627 74 A CB -0.920 17.676 19.000 -0.673 0.000 0.818 74 A HN 0.510 nan 8.150 nan 0.000 0.445 75 N N -0.235 118.364 118.700 -0.168 0.000 2.061 75 N HA -0.169 4.598 4.740 0.045 0.000 0.193 75 N C 0.963 176.435 175.510 -0.062 0.000 1.030 75 N CA 1.809 54.808 53.050 -0.085 0.000 0.856 75 N CB -0.125 38.311 38.487 -0.084 0.000 1.023 75 N HN 0.435 nan 8.380 nan 0.000 0.424 76 D N -1.324 119.039 120.400 -0.061 0.000 2.289 76 D HA -0.031 4.636 4.640 0.045 0.000 0.207 76 D C -0.266 175.853 176.300 -0.302 0.000 0.966 76 D CA 0.844 54.748 54.000 -0.160 0.000 0.868 76 D CB 0.175 40.873 40.800 -0.170 0.000 0.943 76 D HN 0.375 nan 8.370 nan 0.000 0.514 77 Y N 0.363 120.700 120.300 0.061 0.000 2.553 77 Y HA 0.225 4.796 4.550 0.035 0.000 0.369 77 Y C -1.611 174.402 175.900 0.188 0.000 0.964 77 Y CA -1.700 56.495 58.100 0.158 0.000 1.156 77 Y CB 1.413 40.052 38.460 0.298 0.000 1.218 77 Y HN -0.072 nan 8.280 nan 0.000 0.630 78 P HA -0.190 nan 4.420 nan 0.000 0.230 78 P C 0.988 178.375 177.300 0.145 0.000 1.158 78 P CA 1.077 64.264 63.100 0.146 0.000 0.769 78 P CB 0.419 32.157 31.700 0.064 0.000 0.807 79 Q N -0.216 119.680 119.800 0.160 0.000 2.472 79 Q HA 0.046 4.413 4.340 0.045 0.000 0.208 79 Q C 0.248 176.314 176.000 0.110 0.000 0.958 79 Q CA 0.653 56.529 55.803 0.121 0.000 0.932 79 Q CB -0.549 28.257 28.738 0.114 0.000 1.007 79 Q HN 0.099 nan 8.270 nan 0.000 0.508 80 V N 1.344 121.359 119.914 0.168 0.000 2.555 80 V HA 0.645 4.792 4.120 0.045 0.000 0.302 80 V C -0.257 175.868 176.094 0.051 0.000 1.038 80 V CA -0.847 61.473 62.300 0.033 0.000 0.887 80 V CB 1.617 33.406 31.823 -0.057 0.000 0.991 80 V HN 0.304 nan 8.190 nan 0.000 0.434 81 A N 4.495 127.251 122.820 -0.108 0.000 2.309 81 A HA 0.778 5.125 4.320 0.045 0.000 0.290 81 A C -0.894 176.691 177.584 0.002 0.000 1.206 81 A CA -0.072 51.951 52.037 -0.023 0.000 0.850 81 A CB -0.127 18.643 19.000 -0.384 0.000 1.118 81 A HN 0.586 nan 8.150 nan 0.000 0.523 82 F N 1.557 121.631 119.950 0.208 0.000 2.443 82 F HA 0.648 5.180 4.527 0.009 0.000 0.335 82 F C 0.915 176.838 175.800 0.205 0.000 1.104 82 F CA 0.002 58.102 58.000 0.166 0.000 1.013 82 F CB 2.469 41.505 39.000 0.060 0.000 1.136 82 F HN 0.704 nan 8.300 nan 0.000 0.470 83 G N 2.057 111.000 108.800 0.238 0.000 2.619 83 G HA2 0.677 4.664 3.960 0.045 0.000 0.296 83 G HA3 0.677 4.664 3.960 0.045 0.000 0.296 83 G C -1.791 173.063 174.900 -0.077 0.000 1.334 83 G CA -0.973 44.068 45.100 -0.098 0.000 0.934 83 G HN 0.461 nan 8.290 nan 0.000 0.476 84 K N 0.576 120.902 120.400 -0.124 0.000 2.324 84 K HA 0.547 4.894 4.320 0.045 0.000 0.253 84 K C -1.318 175.261 176.600 -0.035 0.000 0.932 84 K CA -0.814 55.421 56.287 -0.087 0.000 0.799 84 K CB 2.608 34.986 32.500 -0.203 0.000 1.154 84 K HN 0.239 nan 8.250 nan 0.000 0.425 85 L N 3.745 124.954 121.223 -0.024 0.000 2.372 85 L HA 0.350 4.717 4.340 0.045 0.000 0.273 85 L C -1.155 175.639 176.870 -0.127 0.000 0.989 85 L CA -0.454 54.301 54.840 -0.141 0.000 0.841 85 L CB 1.224 42.959 42.059 -0.540 0.000 1.225 85 L HN 0.681 nan 8.230 nan 0.000 0.414 86 N N 2.649 121.208 118.700 -0.234 0.000 2.399 86 N HA 0.012 4.779 4.740 0.045 0.000 0.259 86 N C 1.290 176.560 175.510 -0.401 0.000 1.160 86 N CA 0.530 53.137 53.050 -0.739 0.000 0.946 86 N CB 1.127 39.227 38.487 -0.646 0.000 1.156 86 N HN 0.739 nan 8.380 nan 0.000 0.489 87 T N 1.128 115.470 114.554 -0.353 0.000 2.759 87 T HA -0.227 4.150 4.350 0.045 0.000 0.269 87 T C 1.356 175.997 174.700 -0.098 0.000 1.042 87 T CA 1.361 63.394 62.100 -0.111 0.000 1.140 87 T CB -0.103 68.741 68.868 -0.040 0.000 0.864 87 T HN 0.508 nan 8.240 nan 0.000 0.455 88 E N 1.495 121.601 120.200 -0.156 0.000 2.208 88 E HA -0.074 4.303 4.350 0.045 0.000 0.193 88 E C 2.133 178.686 176.600 -0.078 0.000 0.988 88 E CA 1.215 57.567 56.400 -0.080 0.000 0.828 88 E CB -0.278 29.381 29.700 -0.067 0.000 0.763 88 E HN 0.782 nan 8.360 nan 0.000 0.478 89 E N -0.848 119.280 120.200 -0.120 0.000 2.086 89 E HA 0.038 4.415 4.350 0.045 0.000 0.190 89 E C 0.002 176.574 176.600 -0.046 0.000 0.975 89 E CA 0.766 57.120 56.400 -0.077 0.000 0.813 89 E CB 0.216 29.863 29.700 -0.089 0.000 0.768 89 E HN 0.026 nan 8.360 nan 0.000 0.457 90 S N 1.164 116.833 115.700 -0.051 0.000 2.078 90 S HA 0.184 4.681 4.470 0.045 0.000 0.168 90 S C 0.206 174.799 174.600 -0.012 0.000 1.542 90 S CA -0.461 57.724 58.200 -0.026 0.000 1.223 90 S CB 0.990 64.174 63.200 -0.028 0.000 1.152 90 S HN 0.217 nan 8.310 nan 0.000 0.452 91 Q N 1.508 121.302 119.800 -0.010 0.000 2.170 91 Q HA -0.178 4.189 4.340 0.045 0.000 0.203 91 Q C 1.617 177.618 176.000 0.001 0.000 0.976 91 Q CA 1.546 57.349 55.803 -0.001 0.000 0.858 91 Q CB -0.139 28.598 28.738 -0.003 0.000 0.907 91 Q HN 0.695 nan 8.270 nan 0.000 0.433 92 D N 0.849 121.246 120.400 -0.005 0.000 2.144 92 D HA -0.177 4.490 4.640 0.045 0.000 0.199 92 D C 1.710 178.001 176.300 -0.016 0.000 0.984 92 D CA 0.950 54.943 54.000 -0.011 0.000 0.834 92 D CB -0.236 40.559 40.800 -0.009 0.000 0.955 92 D HN 0.174 nan 8.370 nan 0.000 0.465 93 I N 1.752 122.309 120.570 -0.022 0.000 2.202 93 I HA -0.139 4.058 4.170 0.045 0.000 0.242 93 I C 2.808 178.992 176.117 0.111 0.000 1.091 93 I CA 0.938 62.215 61.300 -0.038 0.000 1.368 93 I CB -1.529 36.325 38.000 -0.242 0.000 1.058 93 I HN 0.059 nan 8.210 nan 0.000 0.410 94 A N 0.790 123.679 122.820 0.114 0.000 1.903 94 A HA -0.310 4.037 4.320 0.045 0.000 0.219 94 A C 2.479 180.066 177.584 0.006 0.000 1.191 94 A CA 2.585 54.662 52.037 0.067 0.000 0.638 94 A CB -0.783 18.255 19.000 0.063 0.000 0.823 94 A HN 0.468 nan 8.150 nan 0.000 0.451 95 M N -1.195 118.406 119.600 0.002 0.000 2.132 95 M HA -0.103 4.404 4.480 0.045 0.000 0.263 95 M C 2.279 178.551 176.300 -0.046 0.000 1.065 95 M CA 1.874 57.161 55.300 -0.021 0.000 1.122 95 M CB -0.166 32.421 32.600 -0.021 0.000 1.365 95 M HN 0.453 nan 8.290 nan 0.000 0.411 96 R N -0.501 119.959 120.500 -0.067 0.000 2.091 96 R HA -0.202 4.166 4.340 0.045 0.000 0.238 96 R C 1.271 177.400 176.300 -0.285 0.000 1.136 96 R CA 1.946 57.939 56.100 -0.179 0.000 0.959 96 R CB -0.494 29.671 30.300 -0.226 0.000 0.856 96 R HN 0.514 nan 8.270 nan 0.000 0.437 97 Y N -0.469 119.785 120.300 -0.076 0.000 2.490 97 Y HA 0.194 4.773 4.550 0.048 0.000 0.281 97 Y C 1.293 177.115 175.900 -0.130 0.000 1.174 97 Y CA 0.542 58.585 58.100 -0.096 0.000 1.295 97 Y CB 0.444 38.810 38.460 -0.155 0.000 1.062 97 Y HN 0.388 nan 8.280 nan 0.000 0.522 98 G N 1.220 110.009 108.800 -0.019 0.000 2.295 98 G HA2 -0.268 3.719 3.960 0.045 0.000 0.287 98 G HA3 -0.268 3.719 3.960 0.045 0.000 0.287 98 G C -0.067 174.800 174.900 -0.055 0.000 1.055 98 G CA -0.206 44.874 45.100 -0.033 0.000 0.922 98 G HN 0.158 nan 8.290 nan 0.000 0.503 99 I N 0.388 120.896 120.570 -0.103 0.000 2.648 99 I HA 0.266 4.463 4.170 0.045 0.000 0.284 99 I C 1.542 177.628 176.117 -0.052 0.000 1.153 99 I CA 0.969 62.177 61.300 -0.154 0.000 1.426 99 I CB 0.797 38.633 38.000 -0.273 0.000 1.381 99 I HN 0.575 nan 8.210 nan 0.000 0.571 100 M N 2.536 122.121 119.600 -0.025 0.000 1.848 100 M HA 0.189 4.696 4.480 0.045 0.000 0.328 100 M C 0.112 176.447 176.300 0.058 0.000 0.897 100 M CA -0.004 55.311 55.300 0.025 0.000 1.130 100 M CB 0.768 33.378 32.600 0.016 0.000 2.171 100 M HN 0.358 nan 8.290 nan 0.000 0.762 101 S N 2.145 117.869 115.700 0.040 0.000 2.530 101 S HA 0.758 5.255 4.470 0.045 0.000 0.322 101 S C -0.943 173.692 174.600 0.059 0.000 1.085 101 S CA -0.673 57.563 58.200 0.060 0.000 1.096 101 S CB 0.900 64.126 63.200 0.043 0.000 0.988 101 S HN 0.386 nan 8.310 nan 0.000 0.466 102 L N 5.784 127.052 121.223 0.075 0.000 2.334 102 L HA 0.625 4.992 4.340 0.045 0.000 0.272 102 L C -2.020 174.877 176.870 0.046 0.000 1.020 102 L CA -2.547 52.321 54.840 0.047 0.000 0.812 102 L CB 1.844 43.884 42.059 -0.031 0.000 1.264 102 L HN 0.473 nan 8.230 nan 0.000 0.439 103 P HA 0.111 nan 4.420 nan 0.000 0.272 103 P C -0.792 176.571 177.300 0.104 0.000 1.223 103 P CA -0.233 62.919 63.100 0.086 0.000 0.784 103 P CB 0.674 32.425 31.700 0.085 0.000 0.923 104 T N 2.851 117.498 114.554 0.155 0.000 2.772 104 T HA 0.488 4.865 4.350 0.045 0.000 0.288 104 T C 0.240 175.076 174.700 0.228 0.000 0.994 104 T CA -0.244 61.944 62.100 0.146 0.000 0.951 104 T CB -0.046 68.850 68.868 0.047 0.000 0.933 104 T HN 0.198 nan 8.240 nan 0.000 0.447 105 I N 4.437 125.095 120.570 0.147 0.000 2.307 105 I HA 0.382 4.579 4.170 0.045 0.000 0.289 105 I C 0.134 176.261 176.117 0.017 0.000 1.021 105 I CA -0.336 61.000 61.300 0.060 0.000 1.224 105 I CB 0.940 38.936 38.000 -0.006 0.000 1.376 105 I HN 0.388 nan 8.210 nan 0.000 0.470 106 M N 5.849 125.460 119.600 0.018 0.000 2.404 106 M HA 0.501 5.008 4.480 0.045 0.000 0.338 106 M C -1.197 174.955 176.300 -0.246 0.000 1.150 106 M CA -0.463 54.825 55.300 -0.020 0.000 1.016 106 M CB 1.847 34.514 32.600 0.112 0.000 1.672 106 M HN 0.281 nan 8.290 nan 0.000 0.448 107 F N 2.244 122.061 119.950 -0.222 0.000 2.444 107 F HA 0.549 5.100 4.527 0.040 0.000 0.342 107 F C -0.765 174.828 175.800 -0.345 0.000 1.121 107 F CA -0.406 57.491 58.000 -0.173 0.000 0.997 107 F CB 1.005 39.920 39.000 -0.141 0.000 1.130 107 F HN 0.318 nan 8.300 nan 0.000 0.454 108 F N 2.444 122.434 119.950 0.066 0.000 2.508 108 F HA 0.557 5.108 4.527 0.041 0.000 0.325 108 F C -0.181 175.616 175.800 -0.004 0.000 1.090 108 F CA -0.980 57.036 58.000 0.027 0.000 0.945 108 F CB 2.127 41.106 39.000 -0.036 0.000 1.156 108 F HN 0.248 nan 8.300 nan 0.000 0.463 109 K N 2.567 123.066 120.400 0.165 0.000 2.507 109 K HA 0.317 4.664 4.320 0.045 0.000 0.251 109 K C -0.488 176.163 176.600 0.085 0.000 0.943 109 K CA -0.529 55.809 56.287 0.085 0.000 0.794 109 K CB 0.916 33.443 32.500 0.045 0.000 1.188 109 K HN 0.689 nan 8.250 nan 0.000 0.428 110 N N 2.729 121.457 118.700 0.046 0.000 2.721 110 N HA -0.214 4.553 4.740 0.045 0.000 0.249 110 N C 0.512 176.063 175.510 0.069 0.000 1.072 110 N CA 1.637 54.709 53.050 0.037 0.000 0.710 110 N CB -1.204 37.303 38.487 0.032 0.000 0.993 110 N HN 1.123 nan 8.380 nan 0.000 0.547 111 G N -0.641 108.216 108.800 0.094 0.000 2.179 111 G HA2 -0.350 3.637 3.960 0.045 0.000 0.260 111 G HA3 -0.350 3.637 3.960 0.045 0.000 0.260 111 G C -0.169 174.924 174.900 0.323 0.000 0.977 111 G CA 0.740 45.918 45.100 0.131 0.000 0.641 111 G HN 0.664 nan 8.290 nan 0.000 0.533 112 E N -0.043 120.344 120.200 0.313 0.000 2.191 112 E HA 0.579 4.956 4.350 0.045 0.000 0.278 112 E C 0.031 176.761 176.600 0.216 0.000 0.972 112 E CA -1.124 55.447 56.400 0.285 0.000 0.804 112 E CB 0.895 30.682 29.700 0.144 0.000 1.110 112 E HN 0.265 nan 8.360 nan 0.000 0.394 113 L N 6.191 127.460 121.223 0.077 0.000 2.433 113 L HA 0.056 4.423 4.340 0.045 0.000 0.275 113 L C 0.348 177.138 176.870 -0.134 0.000 1.128 113 L CA 0.484 55.128 54.840 -0.327 0.000 0.875 113 L CB 1.072 43.007 42.059 -0.208 0.000 1.171 113 L HN 0.584 nan 8.230 nan 0.000 0.463 114 V N 0.248 120.078 119.914 -0.141 0.000 3.612 114 V HA 0.526 4.673 4.120 0.045 0.000 0.268 114 V C 0.170 176.217 176.094 -0.079 0.000 1.365 114 V CA 0.274 62.534 62.300 -0.067 0.000 1.044 114 V CB 0.396 32.197 31.823 -0.037 0.000 0.820 114 V HN 0.777 nan 8.190 nan 0.000 0.444 115 D N -0.154 120.210 120.400 -0.060 0.000 2.648 115 D HA 0.499 5.166 4.640 0.045 0.000 0.244 115 D C -1.428 174.948 176.300 0.126 0.000 1.244 115 D CA -0.102 53.861 54.000 -0.062 0.000 0.772 115 D CB 2.340 42.943 40.800 -0.329 0.000 1.379 115 D HN 0.622 nan 8.370 nan 0.000 0.428 116 Q N 0.501 120.371 119.800 0.118 0.000 2.482 116 Q HA 0.703 5.070 4.340 0.045 0.000 0.286 116 Q C -1.372 174.743 176.000 0.191 0.000 1.007 116 Q CA -0.886 55.049 55.803 0.220 0.000 0.801 116 Q CB 1.943 30.735 28.738 0.089 0.000 1.455 116 Q HN 0.397 nan 8.270 nan 0.000 0.398 117 I N 1.867 122.577 120.570 0.233 0.000 2.465 117 I HA 0.396 4.593 4.170 0.045 0.000 0.291 117 I C -0.938 175.246 176.117 0.111 0.000 1.014 117 I CA -0.982 60.414 61.300 0.161 0.000 1.093 117 I CB 1.819 39.943 38.000 0.206 0.000 1.267 117 I HN 0.489 nan 8.210 nan 0.000 0.431 118 L N 5.839 127.108 121.223 0.076 0.000 2.287 118 L HA 0.768 5.135 4.340 0.045 0.000 0.287 118 L C 0.496 177.401 176.870 0.060 0.000 1.022 118 L CA -0.419 54.458 54.840 0.061 0.000 0.814 118 L CB 1.236 43.321 42.059 0.043 0.000 1.217 118 L HN 0.906 nan 8.230 nan 0.000 0.420 119 G N 2.280 111.117 108.800 0.062 0.000 2.730 119 G HA2 0.044 4.031 3.960 0.045 0.000 0.686 119 G HA3 0.044 4.031 3.960 0.045 0.000 0.686 119 G C -0.282 174.652 174.900 0.057 0.000 1.343 119 G CA -0.517 44.618 45.100 0.058 0.000 0.826 119 G HN 0.962 nan 8.290 nan 0.000 0.582 120 A N -0.359 122.490 122.820 0.049 0.000 2.540 120 A HA 0.677 5.024 4.320 0.045 0.000 0.239 120 A C 1.060 178.672 177.584 0.045 0.000 1.061 120 A CA 1.030 53.093 52.037 0.044 0.000 0.758 120 A CB 0.062 19.082 19.000 0.034 0.000 0.991 120 A HN 2.429 nan 8.150 nan 0.000 0.502 121 V N -0.117 119.826 119.914 0.049 0.000 3.130 121 V HA 0.782 4.929 4.120 0.045 0.000 0.310 121 V C -2.883 173.237 176.094 0.044 0.000 1.158 121 V CA -2.396 59.933 62.300 0.048 0.000 1.029 121 V CB 1.036 32.896 31.823 0.061 0.000 1.057 121 V HN 0.711 nan 8.190 nan 0.000 0.436 122 P HA 0.278 nan 4.420 nan 0.000 0.270 122 P C 0.747 178.076 177.300 0.048 0.000 1.223 122 P CA -0.270 62.852 63.100 0.037 0.000 0.785 122 P CB 0.496 32.215 31.700 0.032 0.000 0.923 123 R N 1.628 122.154 120.500 0.044 0.000 2.117 123 R HA -0.241 4.126 4.340 0.045 0.000 0.243 123 R C 2.103 178.442 176.300 0.065 0.000 1.143 123 R CA 2.317 58.451 56.100 0.056 0.000 0.968 123 R CB -0.792 29.537 30.300 0.048 0.000 0.863 123 R HN 0.608 nan 8.270 nan 0.000 0.444 124 E N 1.084 121.316 120.200 0.053 0.000 2.118 124 E HA -0.261 4.116 4.350 0.045 0.000 0.195 124 E C 1.689 178.315 176.600 0.043 0.000 0.992 124 E CA 1.621 58.050 56.400 0.048 0.000 0.804 124 E CB -0.607 29.114 29.700 0.036 0.000 0.741 124 E HN 0.677 nan 8.360 nan 0.000 0.458 125 E N -0.124 120.103 120.200 0.045 0.000 2.058 125 E HA -0.102 4.275 4.350 0.045 0.000 0.194 125 E C 2.010 178.650 176.600 0.067 0.000 0.997 125 E CA 1.468 57.894 56.400 0.042 0.000 0.801 125 E CB -0.256 29.475 29.700 0.050 0.000 0.746 125 E HN 0.669 nan 8.360 nan 0.000 0.450 126 I N 0.239 120.881 120.570 0.120 0.000 2.252 126 I HA -0.192 4.005 4.170 0.045 0.000 0.245 126 I C 2.540 178.742 176.117 0.142 0.000 1.102 126 I CA 1.254 62.685 61.300 0.218 0.000 1.385 126 I CB -0.288 37.840 38.000 0.214 0.000 1.064 126 I HN 0.201 nan 8.210 nan 0.000 0.414 127 E N 0.961 121.205 120.200 0.073 0.000 2.072 127 E HA -0.161 4.216 4.350 0.045 0.000 0.191 127 E C 2.305 178.898 176.600 -0.012 0.000 0.985 127 E CA 1.201 57.609 56.400 0.015 0.000 0.801 127 E CB 0.211 29.959 29.700 0.081 0.000 0.750 127 E HN 0.261 nan 8.360 nan 0.000 0.452 128 V N 1.262 121.174 119.914 -0.002 0.000 2.343 128 V HA -0.254 3.893 4.120 0.045 0.000 0.247 128 V C 2.349 178.389 176.094 -0.089 0.000 1.051 128 V CA 2.008 64.290 62.300 -0.029 0.000 1.036 128 V CB -0.550 31.257 31.823 -0.025 0.000 0.654 128 V HN 0.250 nan 8.190 nan 0.000 0.451 129 R N -0.477 119.936 120.500 -0.145 0.000 2.115 129 R HA 0.007 4.374 4.340 0.045 0.000 0.226 129 R C 2.317 178.441 176.300 -0.295 0.000 1.100 129 R CA 1.024 56.921 56.100 -0.339 0.000 0.980 129 R CB -0.367 29.527 30.300 -0.678 0.000 0.875 129 R HN 0.410 nan 8.270 nan 0.000 0.445 130 L N 1.033 122.193 121.223 -0.105 0.000 1.994 130 L HA -0.207 4.160 4.340 0.045 0.000 0.208 130 L C 2.291 179.103 176.870 -0.096 0.000 1.071 130 L CA 1.606 56.408 54.840 -0.064 0.000 0.745 130 L CB -0.268 41.658 42.059 -0.221 0.000 0.892 130 L HN 0.122 nan 8.230 nan 0.000 0.431 131 K N -0.725 119.626 120.400 -0.082 0.000 2.147 131 K HA -0.131 4.216 4.320 0.045 0.000 0.205 131 K C 2.191 178.780 176.600 -0.018 0.000 1.049 131 K CA 1.463 57.747 56.287 -0.005 0.000 0.936 131 K CB -0.072 32.452 32.500 0.040 0.000 0.722 131 K HN 0.197 nan 8.250 nan 0.000 0.446 132 S N 1.277 116.941 115.700 -0.060 0.000 2.368 132 S HA -0.047 4.450 4.470 0.045 0.000 0.224 132 S C 1.827 176.393 174.600 -0.056 0.000 1.029 132 S CA 0.913 59.074 58.200 -0.064 0.000 0.988 132 S CB -0.102 63.038 63.200 -0.100 0.000 0.838 132 S HN 0.195 nan 8.310 nan 0.000 0.462 133 L N 0.785 121.966 121.223 -0.069 0.000 2.291 133 L HA 0.064 4.431 4.340 0.045 0.000 0.214 133 L C 0.884 177.747 176.870 -0.011 0.000 1.120 133 L CA 0.443 55.258 54.840 -0.041 0.000 0.799 133 L CB -0.325 41.716 42.059 -0.029 0.000 0.925 133 L HN 0.209 nan 8.230 nan 0.000 0.446 134 L N 0.000 121.224 121.223 0.001 0.000 2.949 134 L HA 0.000 4.367 4.340 0.045 0.000 0.249 134 L CA 0.000 54.856 54.840 0.027 0.000 0.813 134 L CB 0.000 42.099 42.059 0.066 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502